@MOLECULE 50343205 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.1009 0.4752 -4.2630 Cl 1 noname -0.0365 2 C1 -7.8434 1.2352 -2.9526 C.2 1 noname 0.0514 3 N1 -8.4498 2.4494 -3.1493 N.2 1 noname -0.2212 4 C2 -7.8182 0.5960 -1.6878 C.2 1 noname 0.0422 5 C3 -9.0755 3.1469 -2.1412 C.2 1 noname 0.0004 6 N2 -7.2198 -0.5851 -1.4815 N.3 1 noname 0.0944 7 C4 -8.4858 1.3191 -0.6510 C.2 1 noname -0.0067 8 C5 -9.1275 2.5952 -0.8144 C.2 1 noname -0.0061 9 S1 -5.6173 -0.3323 -1.0451 S 1 noname -0.0874 10 C6 -9.7687 3.2781 0.2795 C.2 1 noname -0.0241 11 O1 -5.5435 0.0695 0.4915 O.2 1 noname -0.1939 12 O2 -5.0057 0.8391 -1.9292 O.2 1 noname -0.1939 13 C7 -4.7128 -1.7839 -1.3056 C.2 1 noname 0.0527 14 C8 -10.9199 4.1104 0.0125 C.2 1 noname 0.0037 15 C9 -9.2819 3.1447 1.6327 C.2 1 noname -0.0269 16 C10 -4.9513 -2.9026 -0.5158 C.2 1 noname 0.0587 17 C11 -3.7477 -1.8315 -2.3048 C.2 1 noname 0.0211 18 C12 -11.4888 4.7510 1.1131 C.2 1 noname 0.0470 19 C13 -9.8835 3.7737 2.7516 C.2 1 noname -0.0038 20 C14 -4.2246 -4.0688 -0.7251 C.2 1 noname -0.0019 21 C15 -5.9651 -2.8525 0.5337 C.3 1 noname 0.4176 22 C16 -3.0210 -2.9978 -2.5141 C.2 1 noname -0.0336 23 S2 -12.8547 5.8438 1.2942 S.3 1 noname -0.1498 24 C17 -11.0074 4.5766 2.4408 C.2 1 noname 0.0369 25 C18 -3.2595 -4.1164 -1.7243 C.2 1 noname -0.0220 26 F1 -7.1749 -3.2417 0.0194 F 1 noname -0.1660 27 F2 -5.6091 -3.6969 1.5535 F 1 noname -0.1660 28 F3 -6.0631 -1.5721 1.0137 F 1 noname -0.1660 29 C19 -12.7916 6.0032 3.0558 C.2 1 noname 0.1124 30 N3 -11.7160 5.2345 3.4044 N.2 1 noname -0.1908 31 N4 -13.6032 6.7080 3.8558 N.3 1 noname -0.0936 32 C20 -13.4009 6.7113 5.1804 C.2 1 noname 0.1372 33 O3 -14.1580 7.3688 5.9267 O.2 1 noname -0.2752 34 C21 -12.2961 5.9469 5.7520 C.3 1 noname 0.0099 35 H1 -9.5187 4.1118 -2.3873 H 1 noname 0.0846 36 H2 -7.7942 -1.4054 -1.6132 H 1 noname 0.1507 37 H3 -8.5070 0.8631 0.3388 H 1 noname 0.0647 38 H4 -11.3434 4.2498 -0.9822 H 1 noname 0.0644 39 H5 -8.4026 2.5289 1.8219 H 1 noname 0.0629 40 H6 -3.5607 -0.9543 -2.9241 H 1 noname 0.0639 41 H7 -9.5119 3.6498 3.7688 H 1 noname 0.0646 42 H8 -4.4116 -4.9461 -0.1057 H 1 noname 0.0629 43 H9 -2.2642 -3.0351 -3.2976 H 1 noname 0.0623 44 H10 -2.6896 -5.0310 -1.8884 H 1 noname 0.0622 45 H11 -14.3675 7.2368 3.4604 H 1 noname 0.1394 46 H12 -12.3520 5.9856 6.8399 H 1 noname 0.0324 47 H13 -12.3621 4.9103 5.4214 H 1 noname 0.0324 48 H14 -11.3494 6.3740 5.4214 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 24 2 25 19 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 21 28 1 30 22 25 1 31 23 29 1 32 24 30 1 33 29 31 1 34 29 30 2 35 31 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 22 43 1 47 25 44 1 48 31 45 1 49 34 46 1 50 34 47 1 51 34 48 1 @SUBSTRUCTURE 1 noname 1